Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study

Igor Novak, Fatemeh Abyar

Research output: Contribution to journalArticlepeer-review

Abstract

The computational simulation of the photoelectron spectrum of active form of vitamin B2 is reported in
the gas phase. In this work, we determine relative stability of eight riboflavin conformers by conformational
search first with molecular mechanics AMMP potential in VEGA software at 553 K. Relative abundance
of conformers was deduced from Boltzmann population weighting method (BPW). The three most
stable conformers were then selected for computing valence, vertical ionization energies. We used highlevel
Equation-of-Motion Coupled-Cluster (EOM-IP-CCSD) method to obtain valence ionization energies
(IP). In order to characterize the nature of ionization processes pertaining to different spectral bands, natural
bonding orbital (NBO) method and molecular electrostatic potentials (MEP) were used to obtain
orbital electron densities. The influence of the electronic structure of riboflavin on its biological activity
is manifested via reduction of ionization energies of outermost orbitals which makes electron densities of
these orbitals more readily available to participate in ligand-receptor bonding.
Original languageEnglish
Article number120268
Number of pages7
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume264
Early online date12 Aug 2021
Publication statusE-pub ahead of print - 12 Aug 2021

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